(3aS,6aS)-2-acetyl-5-{2-[3-(trifluoromethyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 727914
• Molecular Formular: C18H19F3N2O4
• Molecular Mass: 384.3496696
• Monoisotopic Mass: 384.12969176
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1cc(C(F)(F)F)ccc1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c1-11(24)22-7-14-8-23(10-17(14,9-22)16(26)27)15(25)6-12-3-2-4-13(5-12)18(19,20)21/h2-5,14H,6-10H2,1H3,(H,26,27)/t14-,17-/m0/s1
• InChIKey: AVOWZVOSEBPABO-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-acetyl-5-{2-[3-(trifluoromethyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-acetyl-5-{2-[3-(trifluoromethyl)phenyl]acetyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-acetyl-5-{[3-(trifluoromethyl)phenyl]acetyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9571185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93768436
• LogD (pH = 7.4): -2.5701363
• Log P: 0.61301357
• Molar Refractivity: 88.8957 cm^3
• Polarizability: 33.36045 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -3.1
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4